USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 hydrogens (39 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 DHA H2 : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DBU H : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 8 DBU H : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 12 DAL HB1 : A 12 DAL CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DAL H2 : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 12 DAL H : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 20 DBB HB3 : A 20 DBB CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 20 DBB H1 : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 20 DBB H : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 25 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 28 DBU H2 : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DBU H : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD Single : A 1 2OP OHN : rot 180:sc= 0.00398 USER MOD Single : A 6 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0227) USER MOD Single : A 10 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0316) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= -0.433! (180deg=-3.25!) USER MOD Single : A 26 HIS : no HD1:sc= -0.0858 X(o=-0.086,f=-0.088) USER MOD Single : A 30 LYS NZ :NH3+ 162:sc= -0.0911 (180deg=-0.406) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 11.504 20.508 9.460 1.00 10.75 C HETATM 2 O 2OP A 1 10.965 19.762 10.280 1.00 10.89 O HETATM 3 CB 2OP A 1 11.647 22.879 10.264 1.00 11.39 C HETATM 4 OHN 2OP A 1 13.359 21.923 8.841 1.00 11.41 O HETATM 5 CA 2OP A 1 12.437 21.629 9.902 1.00 11.16 C HETATM 0 HHN 2OP A 1 13.960 22.645 9.121 1.00 11.41 H new HETATM 0 HB3 2OP A 1 11.081 23.216 9.396 1.00 11.39 H new HETATM 0 HB2 2OP A 1 10.960 22.652 11.079 1.00 11.39 H new HETATM 0 HB1 2OP A 1 12.334 23.666 10.576 1.00 11.39 H new HETATM 0 HA 2OP A 1 12.984 21.304 10.787 1.00 11.16 H new ATOM 11 N ALA A 2 11.326 20.401 8.150 1.00 10.47 N ATOM 12 CA ALA A 2 10.470 19.375 7.569 1.00 10.32 C ATOM 13 C ALA A 2 11.301 18.363 6.789 1.00 9.54 C ATOM 14 O ALA A 2 12.474 18.608 6.499 1.00 9.39 O ATOM 15 CB ALA A 2 9.414 20.006 6.673 1.00 10.73 C ATOM 0 H ALA A 2 11.766 21.016 7.466 1.00 10.47 H new ATOM 0 HA ALA A 2 9.964 18.850 8.379 1.00 10.32 H new ATOM 0 HB1 ALA A 2 8.784 19.225 6.248 1.00 10.73 H new ATOM 0 HB2 ALA A 2 8.799 20.689 7.260 1.00 10.73 H new ATOM 0 HB3 ALA A 2 9.901 20.557 5.869 1.00 10.73 H new HETATM 21 N DHA A 3 10.697 17.229 6.462 1.00 9.30 N HETATM 22 CA DHA A 3 11.390 16.269 5.779 1.00 8.83 C HETATM 23 CB DHA A 3 11.515 16.363 4.448 1.00 9.43 C HETATM 24 C DHA A 3 12.016 15.096 6.513 1.00 7.89 C HETATM 25 O DHA A 3 13.237 14.937 6.540 1.00 7.61 O HETATM 0 HB2 DHA A 3 12.066 15.601 3.897 1.00 9.43 H new HETATM 0 HB1 DHA A 3 11.065 17.202 3.916 1.00 9.43 H new ATOM 29 N ILE A 4 11.164 14.287 7.132 1.00 7.68 N ATOM 30 CA ILE A 4 11.611 13.125 7.879 1.00 7.07 C ATOM 31 C ILE A 4 11.639 11.885 6.992 1.00 6.34 C ATOM 32 O ILE A 4 10.596 11.368 6.580 1.00 6.50 O ATOM 33 CB ILE A 4 10.719 12.871 9.113 1.00 7.70 C ATOM 34 CG1 ILE A 4 9.230 12.903 8.733 1.00 8.23 C ATOM 35 CG2 ILE A 4 11.022 13.897 10.199 1.00 8.17 C ATOM 36 CD1 ILE A 4 8.300 12.577 9.887 1.00 9.02 C ATOM 0 H ILE A 4 10.153 14.419 7.129 1.00 7.68 H new ATOM 0 HA ILE A 4 12.624 13.332 8.225 1.00 7.07 H new ATOM 0 HB ILE A 4 10.942 11.877 9.500 1.00 7.70 H new ATOM 0 HG12 ILE A 4 8.984 13.892 8.347 1.00 8.23 H new ATOM 0 HG13 ILE A 4 9.055 12.193 7.925 1.00 8.23 H new ATOM 0 HG21 ILE A 4 10.387 13.709 11.065 1.00 8.17 H new ATOM 0 HG22 ILE A 4 12.069 13.818 10.492 1.00 8.17 H new ATOM 0 HG23 ILE A 4 10.827 14.899 9.817 1.00 8.17 H new ATOM 0 HD11 ILE A 4 7.266 12.619 9.544 1.00 9.02 H new ATOM 0 HD12 ILE A 4 8.519 11.576 10.259 1.00 9.02 H new ATOM 0 HD13 ILE A 4 8.446 13.302 10.688 1.00 9.02 H new ATOM 48 N VAL A 5 12.837 11.424 6.671 1.00 5.86 N ATOM 49 CA VAL A 5 12.998 10.257 5.820 1.00 5.39 C ATOM 50 C VAL A 5 13.635 9.098 6.591 1.00 4.84 C ATOM 51 O VAL A 5 14.839 9.079 6.854 1.00 5.05 O ATOM 52 CB VAL A 5 13.810 10.596 4.539 1.00 5.80 C ATOM 53 CG1 VAL A 5 15.124 11.285 4.873 1.00 6.13 C ATOM 54 CG2 VAL A 5 14.058 9.346 3.708 1.00 6.12 C ATOM 0 H VAL A 5 13.713 11.841 6.987 1.00 5.86 H new ATOM 0 HA VAL A 5 12.005 9.940 5.502 1.00 5.39 H new ATOM 0 HB VAL A 5 13.212 11.291 3.949 1.00 5.80 H new ATOM 0 HG11 VAL A 5 15.663 11.506 3.952 1.00 6.13 H new ATOM 0 HG12 VAL A 5 14.922 12.213 5.407 1.00 6.13 H new ATOM 0 HG13 VAL A 5 15.729 10.630 5.500 1.00 6.13 H new ATOM 0 HG21 VAL A 5 14.628 9.609 2.817 1.00 6.12 H new ATOM 0 HG22 VAL A 5 14.620 8.622 4.298 1.00 6.12 H new ATOM 0 HG23 VAL A 5 13.104 8.910 3.413 1.00 6.12 H new ATOM 64 N LYS A 6 12.806 8.139 6.970 1.00 4.59 N ATOM 65 CA LYS A 6 13.253 7.017 7.775 1.00 4.51 C ATOM 66 C LYS A 6 13.335 5.761 6.909 1.00 4.14 C ATOM 67 O LYS A 6 12.548 5.590 5.978 1.00 4.24 O ATOM 68 CB LYS A 6 12.287 6.802 8.943 1.00 4.97 C ATOM 69 CG LYS A 6 12.883 6.043 10.114 1.00 5.35 C ATOM 70 CD LYS A 6 14.038 6.810 10.744 1.00 5.83 C ATOM 71 CE LYS A 6 14.471 6.201 12.062 1.00 6.35 C ATOM 72 NZ LYS A 6 14.925 4.795 11.914 1.00 7.12 N ATOM 0 H LYS A 6 11.815 8.117 6.731 1.00 4.59 H new ATOM 0 HA LYS A 6 14.244 7.229 8.176 1.00 4.51 H new ATOM 0 HB2 LYS A 6 11.938 7.773 9.294 1.00 4.97 H new ATOM 0 HB3 LYS A 6 11.413 6.261 8.581 1.00 4.97 H new ATOM 0 HG2 LYS A 6 12.112 5.863 10.863 1.00 5.35 H new ATOM 0 HG3 LYS A 6 13.233 5.067 9.777 1.00 5.35 H new ATOM 0 HD2 LYS A 6 14.883 6.823 10.056 1.00 5.83 H new ATOM 0 HD3 LYS A 6 13.741 7.846 10.904 1.00 5.83 H new ATOM 0 HE2 LYS A 6 15.278 6.798 12.487 1.00 6.35 H new ATOM 0 HE3 LYS A 6 13.641 6.240 12.767 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 15.290 4.450 12.825 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 14.125 4.202 11.614 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 15.679 4.747 11.199 1.00 7.12 H new HETATM 86 N DBU A 7 14.304 4.901 7.211 1.00 4.16 N HETATM 87 CA DBU A 7 14.425 3.736 6.494 1.00 4.09 C HETATM 88 CB DBU A 7 13.875 2.597 6.949 1.00 4.81 C HETATM 89 CG DBU A 7 13.127 2.612 8.251 1.00 5.68 C HETATM 90 C DBU A 7 15.180 3.719 5.173 1.00 3.54 C HETATM 91 O DBU A 7 16.112 2.931 4.982 1.00 3.86 O HETATM 0 HG3 DBU A 7 13.796 2.928 9.051 1.00 5.68 H new HETATM 0 HG2 DBU A 7 12.290 3.307 8.182 1.00 5.68 H new HETATM 0 HG1 DBU A 7 12.751 1.612 8.466 1.00 5.68 H new HETATM 0 HB DBU A 7 13.971 1.673 6.379 1.00 4.81 H new HETATM 97 N DBU A 8 14.776 4.598 4.272 1.00 3.20 N HETATM 98 CA DBU A 8 15.411 4.666 3.059 1.00 3.28 C HETATM 99 CB DBU A 8 16.311 5.634 2.828 1.00 4.07 C HETATM 100 CG DBU A 8 16.603 6.633 3.905 1.00 4.67 C HETATM 101 C DBU A 8 15.111 3.647 1.962 1.00 3.03 C HETATM 102 O DBU A 8 14.684 4.003 0.861 1.00 3.43 O HETATM 0 HG3 DBU A 8 15.689 7.169 4.162 1.00 4.67 H new HETATM 0 HG2 DBU A 8 16.981 6.117 4.787 1.00 4.67 H new HETATM 0 HG1 DBU A 8 17.352 7.342 3.551 1.00 4.67 H new HETATM 0 HB DBU A 8 16.824 5.693 1.868 1.00 4.07 H new ATOM 108 N ILE A 9 15.332 2.379 2.276 1.00 2.97 N ATOM 109 CA ILE A 9 15.097 1.308 1.313 1.00 3.26 C ATOM 110 C ILE A 9 13.613 0.964 1.250 1.00 2.87 C ATOM 111 O ILE A 9 13.096 0.222 2.085 1.00 3.04 O ATOM 112 CB ILE A 9 15.900 0.038 1.676 1.00 4.20 C ATOM 113 CG1 ILE A 9 17.386 0.373 1.828 1.00 4.95 C ATOM 114 CG2 ILE A 9 15.701 -1.038 0.611 1.00 4.84 C ATOM 115 CD1 ILE A 9 18.238 -0.800 2.261 1.00 5.93 C ATOM 0 H ILE A 9 15.672 2.065 3.185 1.00 2.97 H new ATOM 0 HA ILE A 9 15.431 1.666 0.339 1.00 3.26 H new ATOM 0 HB ILE A 9 15.533 -0.346 2.628 1.00 4.20 H new ATOM 0 HG12 ILE A 9 17.762 0.751 0.877 1.00 4.95 H new ATOM 0 HG13 ILE A 9 17.495 1.177 2.556 1.00 4.95 H new ATOM 0 HG21 ILE A 9 16.272 -1.926 0.880 1.00 4.84 H new ATOM 0 HG22 ILE A 9 14.643 -1.293 0.545 1.00 4.84 H new ATOM 0 HG23 ILE A 9 16.045 -0.664 -0.353 1.00 4.84 H new ATOM 0 HD11 ILE A 9 19.277 -0.483 2.346 1.00 5.93 H new ATOM 0 HD12 ILE A 9 17.890 -1.166 3.227 1.00 5.93 H new ATOM 0 HD13 ILE A 9 18.162 -1.598 1.522 1.00 5.93 H new ATOM 127 N LYS A 10 12.927 1.530 0.269 1.00 3.00 N ATOM 128 CA LYS A 10 11.510 1.274 0.091 1.00 3.16 C ATOM 129 C LYS A 10 11.304 0.175 -0.934 1.00 2.99 C ATOM 130 O LYS A 10 11.255 0.434 -2.137 1.00 3.33 O ATOM 131 CB LYS A 10 10.790 2.542 -0.352 1.00 4.04 C ATOM 132 CG LYS A 10 9.278 2.396 -0.438 1.00 4.71 C ATOM 133 CD LYS A 10 8.634 3.669 -0.963 1.00 5.57 C ATOM 134 CE LYS A 10 7.126 3.523 -1.125 1.00 6.49 C ATOM 135 NZ LYS A 10 6.434 3.311 0.161 1.00 7.12 N ATOM 0 H LYS A 10 13.331 2.170 -0.415 1.00 3.00 H new ATOM 0 HA LYS A 10 11.093 0.953 1.046 1.00 3.16 H new ATOM 0 HB2 LYS A 10 11.028 3.345 0.345 1.00 4.04 H new ATOM 0 HB3 LYS A 10 11.172 2.843 -1.328 1.00 4.04 H new ATOM 0 HG2 LYS A 10 9.027 1.561 -1.092 1.00 4.71 H new ATOM 0 HG3 LYS A 10 8.876 2.161 0.547 1.00 4.71 H new ATOM 0 HD2 LYS A 10 8.847 4.491 -0.280 1.00 5.57 H new ATOM 0 HD3 LYS A 10 9.078 3.930 -1.924 1.00 5.57 H new ATOM 0 HE2 LYS A 10 6.728 4.417 -1.604 1.00 6.49 H new ATOM 0 HE3 LYS A 10 6.915 2.685 -1.789 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 5.406 3.303 0.005 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 6.730 2.401 0.568 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 6.678 4.080 0.817 1.00 7.12 H new ATOM 149 N ALA A 11 11.217 -1.050 -0.457 1.00 3.02 N ATOM 150 CA ALA A 11 10.987 -2.190 -1.332 1.00 3.25 C ATOM 151 C ALA A 11 9.493 -2.378 -1.545 1.00 2.81 C ATOM 152 O ALA A 11 8.802 -2.957 -0.711 1.00 3.21 O ATOM 153 CB ALA A 11 11.609 -3.447 -0.738 1.00 4.37 C ATOM 0 H ALA A 11 11.302 -1.286 0.532 1.00 3.02 H new ATOM 0 HA ALA A 11 11.458 -2.002 -2.297 1.00 3.25 H new ATOM 0 HB1 ALA A 11 11.429 -4.291 -1.403 1.00 4.37 H new ATOM 0 HB2 ALA A 11 12.683 -3.301 -0.620 1.00 4.37 H new ATOM 0 HB3 ALA A 11 11.161 -3.650 0.235 1.00 4.37 H new HETATM 159 N DAL A 12 9.000 -1.851 -2.659 1.00 2.53 N HETATM 160 CA DAL A 12 7.583 -1.930 -2.974 1.00 2.50 C HETATM 161 C DAL A 12 7.248 -1.034 -4.164 1.00 2.71 C HETATM 162 O DAL A 12 6.619 0.013 -3.997 1.00 3.27 O HETATM 163 CB DAL A 12 7.172 -3.374 -3.275 1.00 2.64 C HETATM 0 HB3 DAL A 12 7.742 -3.744 -4.127 1.00 2.64 H new HETATM 0 HB2 DAL A 12 7.373 -3.999 -2.405 1.00 2.64 H new HETATM 0 HA DAL A 12 7.025 -1.584 -2.104 1.00 2.50 H new ATOM 168 N LYS A 13 7.688 -1.436 -5.346 1.00 3.03 N ATOM 169 CA LYS A 13 7.342 -0.722 -6.568 1.00 3.96 C ATOM 170 C LYS A 13 5.902 -1.033 -6.950 1.00 4.18 C ATOM 171 O LYS A 13 5.095 -0.128 -7.169 1.00 4.91 O ATOM 172 CB LYS A 13 8.291 -1.115 -7.702 1.00 4.62 C ATOM 173 CG LYS A 13 9.757 -0.864 -7.387 1.00 5.29 C ATOM 174 CD LYS A 13 10.013 0.597 -7.068 1.00 5.91 C ATOM 175 CE LYS A 13 11.448 0.835 -6.631 1.00 6.40 C ATOM 176 NZ LYS A 13 11.687 2.258 -6.280 1.00 7.20 N ATOM 0 H LYS A 13 8.285 -2.251 -5.487 1.00 3.03 H new ATOM 0 HA LYS A 13 7.442 0.350 -6.395 1.00 3.96 H new ATOM 0 HB2 LYS A 13 8.153 -2.172 -7.929 1.00 4.62 H new ATOM 0 HB3 LYS A 13 8.021 -0.558 -8.599 1.00 4.62 H new ATOM 0 HG2 LYS A 13 10.060 -1.481 -6.541 1.00 5.29 H new ATOM 0 HG3 LYS A 13 10.370 -1.165 -8.237 1.00 5.29 H new ATOM 0 HD2 LYS A 13 9.795 1.205 -7.946 1.00 5.91 H new ATOM 0 HD3 LYS A 13 9.334 0.921 -6.279 1.00 5.91 H new ATOM 0 HE2 LYS A 13 11.676 0.205 -5.771 1.00 6.40 H new ATOM 0 HE3 LYS A 13 12.126 0.539 -7.432 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 12.677 2.382 -5.987 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 11.494 2.857 -7.108 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 11.058 2.533 -5.499 1.00 7.20 H new ATOM 190 N LYS A 14 5.583 -2.321 -7.007 1.00 3.94 N ATOM 191 CA LYS A 14 4.243 -2.776 -7.337 1.00 4.48 C ATOM 192 C LYS A 14 4.165 -4.285 -7.133 1.00 3.90 C ATOM 193 O LYS A 14 5.196 -4.961 -7.188 1.00 3.93 O ATOM 194 CB LYS A 14 3.896 -2.419 -8.790 1.00 5.45 C ATOM 195 CG LYS A 14 2.405 -2.464 -9.095 1.00 6.19 C ATOM 196 CD LYS A 14 1.625 -1.395 -8.325 1.00 7.27 C ATOM 197 CE LYS A 14 1.732 -0.012 -8.965 1.00 8.18 C ATOM 198 NZ LYS A 14 3.102 0.563 -8.888 1.00 8.73 N ATOM 0 H LYS A 14 6.246 -3.075 -6.826 1.00 3.94 H new ATOM 0 HA LYS A 14 3.524 -2.281 -6.685 1.00 4.48 H new ATOM 0 HB2 LYS A 14 4.272 -1.419 -9.008 1.00 5.45 H new ATOM 0 HB3 LYS A 14 4.415 -3.107 -9.457 1.00 5.45 H new ATOM 0 HG2 LYS A 14 2.250 -2.324 -10.165 1.00 6.19 H new ATOM 0 HG3 LYS A 14 2.014 -3.449 -8.842 1.00 6.19 H new ATOM 0 HD2 LYS A 14 0.576 -1.685 -8.270 1.00 7.27 H new ATOM 0 HD3 LYS A 14 1.996 -1.347 -7.301 1.00 7.27 H new ATOM 0 HE2 LYS A 14 1.430 -0.078 -10.010 1.00 8.18 H new ATOM 0 HE3 LYS A 14 1.033 0.664 -8.473 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 3.039 1.593 -8.760 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 3.609 0.144 -8.082 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 3.616 0.354 -9.767 1.00 8.73 H new ATOM 212 N LEU A 15 2.958 -4.800 -6.883 1.00 3.89 N ATOM 213 CA LEU A 15 2.741 -6.237 -6.691 1.00 3.83 C ATOM 214 C LEU A 15 3.465 -6.724 -5.433 1.00 3.02 C ATOM 215 O LEU A 15 3.845 -7.893 -5.331 1.00 3.44 O ATOM 216 CB LEU A 15 3.222 -7.020 -7.918 1.00 4.58 C ATOM 217 CG LEU A 15 2.544 -6.645 -9.237 1.00 5.64 C ATOM 218 CD1 LEU A 15 3.167 -7.407 -10.398 1.00 6.37 C ATOM 219 CD2 LEU A 15 1.048 -6.913 -9.176 1.00 6.32 C ATOM 0 H LEU A 15 2.110 -4.238 -6.808 1.00 3.89 H new ATOM 0 HA LEU A 15 1.672 -6.410 -6.566 1.00 3.83 H new ATOM 0 HB2 LEU A 15 4.297 -6.872 -8.025 1.00 4.58 H new ATOM 0 HB3 LEU A 15 3.063 -8.083 -7.736 1.00 4.58 H new ATOM 0 HG LEU A 15 2.696 -5.578 -9.399 1.00 5.64 H new ATOM 0 HD11 LEU A 15 2.670 -7.125 -11.326 1.00 6.37 H new ATOM 0 HD12 LEU A 15 4.227 -7.164 -10.466 1.00 6.37 H new ATOM 0 HD13 LEU A 15 3.050 -8.478 -10.234 1.00 6.37 H new ATOM 0 HD21 LEU A 15 0.590 -6.638 -10.126 1.00 6.32 H new ATOM 0 HD22 LEU A 15 0.876 -7.972 -8.983 1.00 6.32 H new ATOM 0 HD23 LEU A 15 0.605 -6.322 -8.375 1.00 6.32 H new ATOM 231 N CYS A 16 3.620 -5.819 -4.477 1.00 2.39 N ATOM 232 CA CYS A 16 4.396 -6.086 -3.273 1.00 2.19 C ATOM 233 C CYS A 16 3.631 -6.961 -2.296 1.00 2.67 C ATOM 234 O CYS A 16 2.411 -7.095 -2.376 1.00 3.24 O ATOM 235 CB CYS A 16 4.766 -4.768 -2.601 1.00 2.35 C ATOM 236 SG CYS A 16 5.441 -3.553 -3.746 1.00 2.48 S ATOM 0 H CYS A 16 3.214 -4.884 -4.513 1.00 2.39 H new ATOM 0 HA CYS A 16 5.299 -6.622 -3.566 1.00 2.19 H new ATOM 0 HB2 CYS A 16 3.881 -4.352 -2.120 1.00 2.35 H new ATOM 0 HB3 CYS A 16 5.495 -4.961 -1.814 1.00 2.35 H new ATOM 241 N ARG A 17 4.361 -7.551 -1.353 1.00 3.07 N ATOM 242 CA ARG A 17 3.770 -8.376 -0.328 1.00 3.96 C ATOM 243 C ARG A 17 3.745 -7.602 0.980 1.00 4.14 C ATOM 244 O ARG A 17 4.778 -7.140 1.464 1.00 4.92 O ATOM 245 CB ARG A 17 4.550 -9.679 -0.172 1.00 4.72 C ATOM 246 CG ARG A 17 4.500 -10.563 -1.403 1.00 4.91 C ATOM 247 CD ARG A 17 5.558 -11.655 -1.352 1.00 5.64 C ATOM 248 NE ARG A 17 6.911 -11.104 -1.432 1.00 6.08 N ATOM 249 CZ ARG A 17 7.831 -11.517 -2.298 1.00 6.71 C ATOM 250 NH1 ARG A 17 7.551 -12.509 -3.139 1.00 6.95 N ATOM 251 NH2 ARG A 17 9.026 -10.936 -2.330 1.00 7.35 N ATOM 0 H ARG A 17 5.375 -7.465 -1.286 1.00 3.07 H new ATOM 0 HA ARG A 17 2.750 -8.633 -0.612 1.00 3.96 H new ATOM 0 HB2 ARG A 17 5.590 -9.446 0.057 1.00 4.72 H new ATOM 0 HB3 ARG A 17 4.153 -10.232 0.679 1.00 4.72 H new ATOM 0 HG2 ARG A 17 3.512 -11.016 -1.486 1.00 4.91 H new ATOM 0 HG3 ARG A 17 4.647 -9.954 -2.295 1.00 4.91 H new ATOM 0 HD2 ARG A 17 5.451 -12.222 -0.428 1.00 5.64 H new ATOM 0 HD3 ARG A 17 5.400 -12.353 -2.174 1.00 5.64 H new ATOM 0 HE ARG A 17 7.164 -10.358 -0.784 1.00 6.08 H new ATOM 0 HH11 ARG A 17 6.632 -12.951 -3.118 1.00 6.95 H new ATOM 0 HH12 ARG A 17 8.255 -12.828 -3.804 1.00 6.95 H new ATOM 0 HH21 ARG A 17 9.239 -10.172 -1.689 1.00 7.35 H new ATOM 0 HH22 ARG A 17 9.730 -11.255 -2.995 1.00 7.35 H new ATOM 265 N GLY A 18 2.559 -7.440 1.524 1.00 3.74 N ATOM 266 CA GLY A 18 2.380 -6.615 2.693 1.00 4.13 C ATOM 267 C GLY A 18 1.730 -5.300 2.330 1.00 3.47 C ATOM 268 O GLY A 18 1.027 -4.689 3.138 1.00 3.77 O ATOM 0 H GLY A 18 1.704 -7.871 1.173 1.00 3.74 H new ATOM 0 HA2 GLY A 18 1.764 -7.140 3.423 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.345 -6.430 3.164 1.00 4.13 H new ATOM 272 N PHE A 19 1.971 -4.877 1.098 1.00 2.98 N ATOM 273 CA PHE A 19 1.355 -3.682 0.555 1.00 2.82 C ATOM 274 C PHE A 19 0.214 -4.094 -0.358 1.00 2.44 C ATOM 275 O PHE A 19 0.376 -4.979 -1.200 1.00 2.82 O ATOM 276 CB PHE A 19 2.396 -2.858 -0.202 1.00 3.43 C ATOM 277 CG PHE A 19 1.873 -1.556 -0.748 1.00 4.00 C ATOM 278 CD1 PHE A 19 1.588 -0.501 0.104 1.00 4.57 C ATOM 279 CD2 PHE A 19 1.667 -1.391 -2.107 1.00 4.44 C ATOM 280 CE1 PHE A 19 1.104 0.694 -0.391 1.00 5.44 C ATOM 281 CE2 PHE A 19 1.184 -0.197 -2.606 1.00 5.34 C ATOM 282 CZ PHE A 19 0.913 0.850 -1.746 1.00 5.79 C ATOM 0 H PHE A 19 2.598 -5.353 0.450 1.00 2.98 H new ATOM 0 HA PHE A 19 0.960 -3.062 1.360 1.00 2.82 H new ATOM 0 HB2 PHE A 19 3.233 -2.650 0.464 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.786 -3.455 -1.027 1.00 3.43 H new ATOM 0 HD1 PHE A 19 1.746 -0.614 1.166 1.00 4.57 H new ATOM 0 HD2 PHE A 19 1.886 -2.204 -2.784 1.00 4.44 H new ATOM 0 HE1 PHE A 19 0.875 1.506 0.284 1.00 5.44 H new ATOM 0 HE2 PHE A 19 1.018 -0.082 -3.667 1.00 5.34 H new ATOM 0 HZ PHE A 19 0.552 1.790 -2.136 1.00 5.79 H new HETATM 292 N DBB A 20 -0.933 -3.455 -0.207 1.00 2.27 N HETATM 293 CA DBB A 20 -2.133 -3.891 -0.915 1.00 2.37 C HETATM 294 C DBB A 20 -3.038 -4.659 0.032 1.00 2.35 C HETATM 295 O DBB A 20 -3.798 -5.531 -0.388 1.00 2.88 O HETATM 296 CB DBB A 20 -2.943 -2.725 -1.532 1.00 2.76 C HETATM 297 CG DBB A 20 -2.211 -1.409 -1.283 1.00 3.68 C HETATM 0 HG3 DBB A 20 -2.105 -1.249 -0.210 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.224 -1.449 -1.744 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.781 -0.588 -1.717 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -3.940 -2.688 -1.092 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.790 -4.522 -1.735 1.00 2.37 H new ATOM 304 N LEU A 21 -2.946 -4.337 1.320 1.00 2.48 N ATOM 305 CA LEU A 21 -3.833 -4.912 2.314 1.00 3.21 C ATOM 306 C LEU A 21 -5.231 -4.330 2.141 1.00 3.29 C ATOM 307 O LEU A 21 -5.639 -3.401 2.842 1.00 3.73 O ATOM 308 CB LEU A 21 -3.308 -4.681 3.741 1.00 4.09 C ATOM 309 CG LEU A 21 -3.021 -3.223 4.144 1.00 5.07 C ATOM 310 CD1 LEU A 21 -3.057 -3.072 5.656 1.00 5.72 C ATOM 311 CD2 LEU A 21 -1.668 -2.771 3.609 1.00 5.81 C ATOM 0 H LEU A 21 -2.263 -3.679 1.695 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.874 -5.991 2.164 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -4.035 -5.091 4.442 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.389 -5.255 3.863 1.00 4.09 H new ATOM 0 HG LEU A 21 -3.796 -2.593 3.707 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -2.852 -2.035 5.923 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.043 -3.354 6.026 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -2.302 -3.718 6.104 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -1.486 -1.738 3.906 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -0.884 -3.409 4.017 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -1.665 -2.842 2.521 1.00 5.81 H new HETATM 323 N DBB A 22 -5.942 -4.867 1.176 1.00 3.32 N HETATM 324 CA DBB A 22 -7.235 -4.340 0.785 1.00 3.70 C HETATM 325 C DBB A 22 -7.128 -3.656 -0.563 1.00 3.47 C HETATM 326 O DBB A 22 -7.930 -2.786 -0.891 1.00 4.09 O HETATM 327 CB DBB A 22 -8.323 -5.432 0.698 1.00 4.22 C HETATM 328 CG DBB A 22 -7.769 -6.744 1.247 1.00 5.08 C HETATM 0 HG3 DBB A 22 -6.902 -7.047 0.660 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -7.473 -6.607 2.287 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -8.536 -7.516 1.186 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.641 -5.563 -0.336 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.530 -3.631 1.559 1.00 3.70 H new ATOM 335 N CYS A 23 -6.115 -4.044 -1.343 1.00 3.04 N ATOM 336 CA CYS A 23 -6.017 -3.615 -2.734 1.00 3.51 C ATOM 337 C CYS A 23 -7.227 -4.133 -3.502 1.00 4.08 C ATOM 338 O CYS A 23 -7.744 -3.476 -4.411 1.00 4.80 O ATOM 339 CB CYS A 23 -4.713 -4.119 -3.374 1.00 3.47 C ATOM 340 SG CYS A 23 -3.329 -2.954 -3.293 1.00 3.21 S ATOM 0 H CYS A 23 -5.356 -4.652 -1.033 1.00 3.04 H new ATOM 0 HA CYS A 23 -6.002 -2.526 -2.772 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -4.418 -5.046 -2.883 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.907 -4.359 -4.419 1.00 3.47 H new ATOM 345 N GLY A 24 -7.670 -5.326 -3.127 1.00 4.12 N ATOM 346 CA GLY A 24 -8.922 -5.843 -3.617 1.00 5.01 C ATOM 347 C GLY A 24 -10.079 -5.339 -2.777 1.00 5.20 C ATOM 348 O GLY A 24 -10.670 -4.307 -3.098 1.00 5.95 O ATOM 0 H GLY A 24 -7.175 -5.946 -2.486 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -9.063 -5.543 -4.655 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -8.902 -6.933 -3.600 1.00 5.01 H new ATOM 352 N CYS A 25 -10.371 -6.056 -1.689 1.00 4.80 N ATOM 353 CA CYS A 25 -11.421 -5.675 -0.744 1.00 5.27 C ATOM 354 C CYS A 25 -12.738 -5.338 -1.432 1.00 5.75 C ATOM 355 O CYS A 25 -13.076 -4.172 -1.640 1.00 5.70 O ATOM 356 CB CYS A 25 -10.985 -4.507 0.136 1.00 5.09 C ATOM 357 SG CYS A 25 -9.889 -4.966 1.495 1.00 4.54 S ATOM 0 H CYS A 25 -9.885 -6.917 -1.439 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.588 -6.550 -0.116 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -10.482 -3.767 -0.486 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -11.873 -4.027 0.548 1.00 5.09 H new ATOM 362 N HIS A 26 -13.467 -6.371 -1.782 1.00 6.47 N ATOM 363 CA HIS A 26 -14.771 -6.224 -2.415 1.00 7.10 C ATOM 364 C HIS A 26 -15.619 -7.459 -2.171 1.00 7.73 C ATOM 365 O HIS A 26 -15.678 -8.359 -3.005 1.00 8.28 O ATOM 366 CB HIS A 26 -14.652 -5.967 -3.922 1.00 7.46 C ATOM 367 CG HIS A 26 -14.471 -4.522 -4.288 1.00 7.74 C ATOM 368 ND1 HIS A 26 -13.329 -4.028 -4.884 1.00 8.20 N ATOM 369 CD2 HIS A 26 -15.300 -3.460 -4.140 1.00 7.97 C ATOM 370 CE1 HIS A 26 -13.461 -2.731 -5.077 1.00 8.66 C ATOM 371 NE2 HIS A 26 -14.648 -2.363 -4.643 1.00 8.54 N ATOM 0 H HIS A 26 -13.180 -7.339 -1.639 1.00 6.47 H new ATOM 0 HA HIS A 26 -15.252 -5.356 -1.965 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -13.808 -6.537 -4.311 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.547 -6.346 -4.416 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -16.289 -3.475 -3.707 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -12.720 -2.080 -5.517 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -15.023 -1.415 -4.676 1.00 8.54 H new ATOM 380 N PHE A 27 -16.238 -7.511 -1.001 1.00 7.89 N ATOM 381 CA PHE A 27 -17.121 -8.614 -0.660 1.00 8.71 C ATOM 382 C PHE A 27 -18.499 -8.391 -1.269 1.00 9.22 C ATOM 383 O PHE A 27 -18.772 -7.326 -1.831 1.00 9.22 O ATOM 384 CB PHE A 27 -17.228 -8.767 0.868 1.00 8.94 C ATOM 385 CG PHE A 27 -17.695 -7.524 1.584 1.00 9.29 C ATOM 386 CD1 PHE A 27 -16.786 -6.571 2.018 1.00 9.55 C ATOM 387 CD2 PHE A 27 -19.043 -7.315 1.817 1.00 9.62 C ATOM 388 CE1 PHE A 27 -17.216 -5.436 2.677 1.00 10.15 C ATOM 389 CE2 PHE A 27 -19.477 -6.182 2.484 1.00 10.22 C ATOM 390 CZ PHE A 27 -18.544 -5.222 2.892 1.00 10.49 C ATOM 0 H PHE A 27 -16.145 -6.803 -0.273 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.702 -9.534 -1.069 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -17.916 -9.582 1.093 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -16.253 -9.055 1.262 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -15.731 -6.718 1.839 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -19.764 -8.043 1.475 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -16.494 -4.712 3.025 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -20.528 -6.040 2.688 1.00 10.22 H new ATOM 0 HZ PHE A 27 -18.876 -4.315 3.375 1.00 10.49 H new HETATM 400 N DBU A 28 -19.363 -9.396 -1.169 1.00 9.89 N HETATM 401 CA DBU A 28 -20.628 -9.247 -1.675 1.00 10.57 C HETATM 402 CB DBU A 28 -21.005 -9.938 -2.768 1.00 10.98 C HETATM 403 CG DBU A 28 -20.023 -10.866 -3.414 1.00 10.75 C HETATM 404 C DBU A 28 -21.613 -8.291 -1.011 1.00 11.11 C HETATM 405 O DBU A 28 -22.377 -8.684 -0.123 1.00 11.49 O HETATM 0 HG3 DBU A 28 -19.147 -10.302 -3.736 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -19.720 -11.630 -2.699 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -20.486 -11.341 -4.279 1.00 10.75 H new HETATM 0 HB DBU A 28 -22.009 -9.824 -3.176 1.00 10.98 H new ATOM 411 N GLY A 29 -21.562 -7.032 -1.426 1.00 11.33 N ATOM 412 CA GLY A 29 -22.475 -6.032 -0.911 1.00 12.06 C ATOM 413 C GLY A 29 -23.903 -6.300 -1.327 1.00 12.60 C ATOM 414 O GLY A 29 -24.340 -5.873 -2.394 1.00 12.81 O ATOM 0 H GLY A 29 -20.897 -6.684 -2.117 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -22.413 -6.010 0.177 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -22.172 -5.047 -1.267 1.00 12.06 H new ATOM 418 N LYS A 30 -24.623 -7.028 -0.491 1.00 13.01 N ATOM 419 CA LYS A 30 -26.003 -7.386 -0.772 1.00 13.70 C ATOM 420 C LYS A 30 -26.923 -6.636 0.184 1.00 14.21 C ATOM 421 O LYS A 30 -28.149 -6.752 0.122 1.00 14.40 O ATOM 422 CB LYS A 30 -26.176 -8.900 -0.618 1.00 14.03 C ATOM 423 CG LYS A 30 -27.458 -9.446 -1.224 1.00 14.67 C ATOM 424 CD LYS A 30 -27.523 -10.959 -1.091 1.00 14.85 C ATOM 425 CE LYS A 30 -28.748 -11.525 -1.787 1.00 15.39 C ATOM 426 NZ LYS A 30 -28.757 -11.208 -3.238 1.00 15.72 N ATOM 0 H LYS A 30 -24.270 -7.386 0.397 1.00 13.01 H new ATOM 0 HA LYS A 30 -26.262 -7.109 -1.794 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -25.326 -9.400 -1.082 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -26.153 -9.151 0.442 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -28.319 -8.997 -0.729 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -27.514 -9.167 -2.276 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -26.623 -11.402 -1.518 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -27.543 -11.232 -0.036 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -28.775 -12.606 -1.652 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -29.648 -11.123 -1.322 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -29.417 -11.845 -3.728 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -29.060 -10.223 -3.376 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -27.801 -11.334 -3.627 1.00 15.72 H new ATOM 440 N LYS A 31 -26.309 -5.865 1.061 1.00 14.58 N ATOM 441 CA LYS A 31 -27.028 -5.095 2.059 1.00 15.24 C ATOM 442 C LYS A 31 -26.186 -3.900 2.492 1.00 15.53 C ATOM 443 O LYS A 31 -26.434 -2.785 1.992 1.00 15.77 O ATOM 444 CB LYS A 31 -27.363 -5.979 3.263 1.00 15.70 C ATOM 445 CG LYS A 31 -28.102 -5.265 4.377 1.00 16.08 C ATOM 446 CD LYS A 31 -28.488 -6.239 5.483 1.00 16.54 C ATOM 447 CE LYS A 31 -27.276 -6.996 6.011 1.00 17.12 C ATOM 448 NZ LYS A 31 -27.660 -8.102 6.932 1.00 17.62 N ATOM 449 OXT LYS A 31 -25.248 -4.089 3.289 1.00 15.66 O ATOM 0 H LYS A 31 -25.296 -5.754 1.102 1.00 14.58 H new ATOM 0 HA LYS A 31 -27.960 -4.730 1.628 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -27.967 -6.820 2.924 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -26.437 -6.392 3.664 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -27.474 -4.473 4.786 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -28.997 -4.788 3.978 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -28.962 -5.694 6.300 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -29.224 -6.948 5.104 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -26.711 -7.403 5.173 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -26.616 -6.303 6.533 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -26.804 -8.589 7.266 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -28.177 -7.712 7.746 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -28.268 -8.778 6.428 1.00 17.62 H new TER 463 LYS A 31